Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T32060 | Target Info | |||
| Target Name | 5-HT 2A receptor (HTR2A) | ||||
| Synonyms | Serotonin receptor 2A; HTR2; 5-hydroxytryptamine receptor 2A; 5-HT-2A; 5-HT-2 | ||||
| Target Type | Successful Target | ||||
| Gene Name | HTR2A | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Lisuride | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with lisuride | PDB:7WC7 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
LQEKNWSALL
80 TAVVIILTIA90 GNILVIMAVS100 LEKKLQNATN110 YFLMSLAIAD120 MLLGFLVMPV 130 SMLTILYGYR140 WPLPSKLCAV150 WIYLDVLFST160 AKIWHLCAIS170 LDRYVAIQNP 180 SRTKAFLKII197 AVWTISVGIS207 MPIPVFGLQD217 DSKVFKEGSC227 LLADDNFVLI 237 GSFVSFFIPL247 TIMVITYFLT257 IKSLQKEAAD1002 LEDNWETLND1012 NLKVIEKADN 1022 AAQVKDALTK1032 MRAAALDADI1067 LVGQIDDALK1077 LANEGKVKEA1087 QAAAEQLKTT 1097 INAYIQKYGQ313 SISNEQKACK323 VLGIVFFLFV333 VMWCPFFITN343 IMAVICKESC 353 NEDVIGALLN363 VFVWIGYLNS373 AVNPLVYTLF383 NKTYRSAFSR393 YIQCQYKE |
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VAL127
4.932
TRP151
3.653
ILE152
3.847
ASP155
2.651
VAL156
3.672
SER159
3.181
THR160
4.377
CYS227
3.864
LEU228
4.061
LEU229
3.662
PHE234
4.085
|
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| Ligand Name: Aripiprazole | Ligand Info | |||||
| Structure Description | Crystal structure of 5-HT2AR in complex with aripiprazole | PDB:7VOE | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
KNWSALLTAV
83 VIILTIAGNI93 LVIMAVSLEK103 KLQNATNYFL113 MSLAIADMLL123 GFLVMPVSML 133 TILYGYRWPL143 PSKLCAVWIY153 LDVLFSTAKI163 WHLCAISLDR173 YVAIQNPSRT 190 KAFLKIIAVW200 TISVGISMPI210 PVFGLQDDSK220 VFKEGSCLLA230 DDNFVLIGSF 240 VSFFIPLTIM250 VITYFLTIKS260 LQKEAADLED1005 NWETLNDNLK1015 VIEKADNAAQ 1025 VKDALTKMRA1035 AALDAGDILV1069 GQIDDALKLA1079 NEGKVKEAQA1089 AAEQLKTTIN 1099 AYIQKYGQSI315 SNEQKACKVL325 GIVFFLFVVM335 WCPFFITNIM345 AVICKESCNE 355 DVIGALLNVF365 VWIGYLNSAV375 NPLVYTLFNK385 TYRSAFSRYI395 QCQYKE |
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|
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TRP151
3.568
ILE152
4.226
ASP155
3.388
VAL156
3.688
SER159
3.854
ILE163
4.350
CYS227
3.564
LEU228
3.663
LEU229
4.086
PHE243
3.466
LEU247
3.793
|
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| Ligand Name: Zotepine | Ligand Info | |||||
| Structure Description | Crystal structure of 5-HT2AR in complex with zotepine | PDB:6A94 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [3] |
| PDB Sequence |
THLQEKNWSA
78 LLTAVVIILT88 IAGNILVIMA98 VSLEKKLQNA108 TNYFLMSLAI118 ADMLLGFLVM 128 PVSMLTILYG138 YRWPLPSKLC148 AVWIYLDVLF158 STAKIWHLCA168 ISLDRYVAIQ 178 NPIHHSRFNS188 RTKAFLKIIA198 VWTISVGISM208 PIPVFGLQDD218 SKVFKEGSCL 228 LADDNFVLIG238 SFVSFFIPLT248 IMVITYFLTI258 KSLQKEAADL1003 EDNWETLNDN 1013 LKVIEKADNA1023 AQVKDALTKM1033 RAAALDAGSG1043 SGDILVGQID1073 DALKLANEGK 1083 VKEAQAAAEQ1093 LKTTINAYIQ1103 KYGQSISNEQ319 KACKVLGIVF329 FLFVVMWCPF 339 FITNIMAVIC349 KESCNEDVIG359 ALLNVFVWIG369 YLSSAVNPLV379 YTLFNKTYRS 389 AFSRYIQCQY399
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZOT or .ZOT2 or .ZOT3 or :3ZOT;style chemicals stick;color identity;select .A:151 or .A:152 or .A:155 or .A:156 or .A:159 or .A:160 or .A:163 or .A:229 or .A:234 or .A:235 or .A:238 or .A:239 or .A:242 or .A:243 or .A:332 or .A:336 or .A:339 or .A:340 or .A:343 or .A:366 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP151
3.762
ILE152
4.177
ASP155
2.554
VAL156
4.004
SER159
3.459
THR160
4.043
ILE163
4.606
LEU229
3.540
PHE234
4.769
VAL235
3.611
GLY238
3.570
|
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| Ligand Name: Risperidone | Ligand Info | |||||
| Structure Description | Crystal structure of 5-HT2AR in complex with risperidone | PDB:6A93 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [3] |
| PDB Sequence |
THLQEKNWSA
78 LLTAVVIILT88 IAGNILVIMA98 VSLEKKLQNA108 TNYFLMSLAI118 ADMLLGFLVM 128 PVSMLTILYG138 YRWPLPSKLC148 AVWIYLDVLF158 STAKIWHLCA168 ISLDRYVAIQ 178 NPIHHSRFNS188 RTKAFLKIIA198 VWTISVGISM208 PIPVFGLQDD218 SKVFKEGSCL 228 LADDNFVLIG238 SFVSFFIPLT248 IMVITYFLTI258 KSLQKEAADL1003 EDNWETLNDN 1013 LKVIEKADNA1023 AQVKDALTKM1033 RAAALDAGSG1043 SGDILVGQID1073 DALKLANEGK 1083 VKEAQAAAEQ1093 LKTTINAYIQ1103 KYGQSISNEQ319 KACKVLGIVF329 FLFVVMWCPF 339 FITNIMAVIC349 KESCNEDVIG359 ALLNVFVWIG369 YLSSAVNPLV379 YTLFNKTYRS 389 AFSRYIQCQY399
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NU or .8NU2 or .8NU3 or :38NU;style chemicals stick;color identity;select .A:131 or .A:139 or .A:151 or .A:155 or .A:156 or .A:159 or .A:160 or .A:163 or .A:228 or .A:242 or .A:243 or .A:332 or .A:336 or .A:339 or .A:340 or .A:359 or .A:362 or .A:363 or .A:366 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER131
3.235
TYR139
4.483
TRP151
3.470
ASP155
2.665
VAL156
4.065
SER159
3.314
THR160
3.569
ILE163
3.061
LEU228
3.377
SER242
3.501
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| Ligand Name: Cariprazine | Ligand Info | |||||
| Structure Description | Crystal structure of 5-HT2AR in complex with cariprazine | PDB:7VOD | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
KNWSALLTAV
83 VIILTIAGNI93 LVIMAVSLEK103 KLQNATNYFL113 MSLAIADMLL123 GFLVMPVSML 133 TILYGYRWPL143 PSKLCAVWIY153 LDVLFSTAKI163 WHLCAISLDR173 YVAIQNPSRT 190 KAFLKIIAVW200 TISVGISMPI210 PVFGLQDDSK220 VFKEGSCLLA230 DDNFVLIGSF 240 VSFFIPLTIM250 VITYFLTIKS260 LQKEAADLED1005 NWETLNDNLK1015 VIEKADNAAQ 1025 VKDALTKMRA1035 AALDADILVG1070 QIDDALKLAN1080 EGKVKEAQAA1090 AEQLKTTINA 1100 YIQKYGQSIS316 NEQKACKVLG326 IVFFLFVVMW336 CPFFITNIMA346 VICKESCNED 356 VIGALLNVFV366 WIGYLNSAVN376 PLVYTLFNKT386 YRSAFSRYIQ396 CQYKE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7RU or .7RU2 or .7RU3 or :37RU;style chemicals stick;color identity;select .A:151 or .A:152 or .A:155 or .A:156 or .A:159 or .A:163 or .A:227 or .A:228 or .A:229 or .A:243 or .A:247 or .A:332 or .A:333 or .A:336 or .A:337 or .A:339 or .A:340 or .A:362 or .A:363 or .A:366 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP151
3.378
ILE152
4.275
ASP155
2.997
VAL156
4.413
SER159
3.214
ILE163
4.651
CYS227
3.446
LEU228
3.434
LEU229
4.824
PHE243
3.398
LEU247
3.777
|
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| Ligand Name: ITI-007 | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with lumateperone | PDB:7WC8 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [1] |
| PDB Sequence |
HLQEKNWSAL
79 LTAVVIILTI89 AGNILVIMAV99 SLEKKLQNAT109 NYFLMSLAIA119 DMLLGFLVMP 129 VSMLTILYGY139 RWPLPSKLCA149 VWIYLDVLFS159 TAKIWHLCAI169 SLDRYVAIQN 179 PISRTKAFLK195 IIAVWTISVG205 ISMPIPVFGL215 QDDSKVFKEG225 SCLLADDNFV 235 LIGSFVSFFI245 PLTIMVITYF255 LTIKSLQKEA265 ADLEDNWETL1010 NDNLKVIEKA 1020 DNAAQVKDAL1030 TKMRAAALDA1040 DILVGQIDDA1075 LKLANEGKVK1085 EAQAAAEQLK 1095 TTINAYIQKY1105 GQSISNEQKA321 CKVLGIVFFL331 FVVMWCPFFI341 TNIMAVICKE 351 SCNEDVIGAL361 LNVFVWIGYL371 NSAVNPLVYT381 LFNKTYRSAF391 SRYIQCQYKE 401
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92S or .92S2 or .92S3 or :392S;style chemicals stick;color identity;select .A:151 or .A:152 or .A:155 or .A:156 or .A:159 or .A:160 or .A:163 or .A:227 or .A:228 or .A:229 or .A:235 or .A:242 or .A:243 or .A:332 or .A:336 or .A:339 or .A:340 or .A:343 or .A:359 or .A:362 or .A:363 or .A:366 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP151
3.677
ILE152
4.852
ASP155
2.454
VAL156
3.425
SER159
3.498
THR160
3.615
ILE163
3.277
CYS227
4.435
LEU228
3.613
LEU229
3.394
VAL235
4.789
SER242
3.369
|
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| Ligand Name: Oleic acid | Ligand Info | |||||
| Structure Description | Crystal structure of HTR2A with hallucinogenic agonist | PDB:6WGT | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [4] |
| PDB Sequence |
QEKNWSALLT
81 AVVIILTIAG91 NILVIMAVSL101 EKKLQNATNY111 FLMSLAIADM121 LLGFLVMPVS 131 MLTILYGYRW141 PLPSKLCAVW151 IYLDVLFSTA161 SIMHLCAISL171 DRYVAIQNPI 181 SRFNSRTKAF193 LKIIAVWTIS203 VGISMPIPVF213 GLSKVFKEGS226 CLLADDNFVL 236 IGSFVSFFIP246 ATIMVITYFL256 TIKSLQKEAA1001 DLEDNWETLN1011 DNLKVIEKAD 1021 NAAQVKDALT1031 KMRAAALDAQ1041 KATPPKEDKS1052 PDSPEMKDFR1062 HGFDILVGQI 1072 DDAKLAKEAQ1088 AAAEQLKTTR1098 NAYIQKYLTM312 QSISNEQKAC322 KVLGIVFFLF 332 VVMWCPFFIT342 NIMAVICKES352 CNEDVIGALL362 NVFVWIGYAS372 SAVNPLVYTL 382 FNKTYRSAFS392 RYIQCQY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:80 or .A:84 or .A:86 or .A:90 or .A:94 or .A:96 or .A:97 or .A:100 or .A:101 or .A:327 or .A:331 or .A:335 or .A:367 or .A:368 or .A:371 or .A:375 or .A:378 or .A:379 or .A:382 or .A:383 or .A:394; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU80
3.742
VAL84
3.801
ILE86
4.931
ALA90
3.847
LEU94
3.902
ILE96
4.564
MET97
3.261
SER100
3.542
LEU101
4.482
ILE327
4.370
LEU331
4.049
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with lumateperone | PDB:7WC8 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [1] |
| PDB Sequence |
HLQEKNWSAL
79 LTAVVIILTI89 AGNILVIMAV99 SLEKKLQNAT109 NYFLMSLAIA119 DMLLGFLVMP 129 VSMLTILYGY139 RWPLPSKLCA149 VWIYLDVLFS159 TAKIWHLCAI169 SLDRYVAIQN 179 PISRTKAFLK195 IIAVWTISVG205 ISMPIPVFGL215 QDDSKVFKEG225 SCLLADDNFV 235 LIGSFVSFFI245 PLTIMVITYF255 LTIKSLQKEA265 ADLEDNWETL1010 NDNLKVIEKA 1020 DNAAQVKDAL1030 TKMRAAALDA1040 DILVGQIDDA1075 LKLANEGKVK1085 EAQAAAEQLK 1095 TTINAYIQKY1105 GQSISNEQKA321 CKVLGIVFFL331 FVVMWCPFFI341 TNIMAVICKE 351 SCNEDVIGAL361 LNVFVWIGYL371 NSAVNPLVYT381 LFNKTYRSAF391 SRYIQCQYKE 401
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:99 or .A:100 or .A:101 or .A:106 or .A:111 or .A:114 or .A:115 or .A:118 or .A:121 or .A:122 or .A:158 or .A:189 or .A:193 or .A:196 or .A:200 or .A:206 or .A:209 or .A:213 or .A:237 or .A:241 or .A:337 or .A:338 or .A:341 or .A:342 or .A:345 or .A:353 or .A:354 or .A:357 or .A:358 or .A:361 or .A:365; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE93
3.806
ILE96
3.673
MET97
3.779
VAL99
3.361
SER100
3.569
LEU101
3.459
GLN106
3.005
TYR111
3.615
MET114
3.574
SER115
3.529
ILE118
3.853
MET121
3.792
LEU122
3.684
PHE158
4.503
ARG189
3.304
PHE193
3.397
ILE196
3.766
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: LYSERGIC ACID DIETHYLAMIDE | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with LSD | PDB:7WC6 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
KNWSALLTAV
83 VIILTIAGNI93 LVIMAVSLEK103 KLQNATNYFL113 MSLAIADMLL123 GFLVMPVSML 133 TILYGYRWPL143 PSKLCAVWIY153 LDVLFSTAKI163 WHLCAISLDR173 YVAIQNPSRT 190 KAFLKIIAVW200 TISVGISMPI210 PVFGLQDDSK220 VFKEGSCLLA230 DDNFVLIGSF 240 VSFFIPLTIM250 VITYFLTIKS260 LQKEAADLED1005 NWETLNDNLK1015 VIEKADNAAQ 1025 VKDALTKMRA1035 AALDADILVG1070 QIDDALKLAN1080 EGKVKEAQAA1090 AEQLKTTINA 1100 YIQKYGQSIS316 NEQKACKVLG326 IVFFLFVVMW336 CPFFITNIMA346 VICKESCNED 356 VIGALLNVFV366 WIGYLNSAVN376 PLVYTLFNKT386 YRSAFSRYIQ396 CQYKE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7LD or .7LD2 or .7LD3 or :37LD;style chemicals stick;color identity;select .A:131 or .A:151 or .A:152 or .A:155 or .A:156 or .A:159 or .A:160 or .A:227 or .A:228 or .A:229 or .A:234 or .A:235 or .A:238 or .A:239 or .A:242 or .A:336 or .A:339 or .A:340 or .A:343 or .A:366 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER131
3.718
TRP151
3.666
ILE152
3.853
ASP155
2.611
VAL156
3.827
SER159
3.612
THR160
4.773
CYS227
4.702
LEU228
4.909
LEU229
3.949
PHE234
4.381
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Psilocin | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with psilocin | PDB:7WC5 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLLHLQEKNW
76 SALLTAVVII86 LTIAGNILVI96 MAVSLEKKLQ106 NATNYFLMSL116 AIADMLLGFL 126 VMPVSMLTIL136 YGYRWPLPSK146 LCAVWIYLDV156 LFSTAKIWHL166 CAISLDRYVA 176 IQNPSRTKAF193 LKIIAVWTIS203 VGISMPIPVF213 GLQDDSKVFK223 EGSCLLADDN 233 FVLIGSFVSF243 FIPLTIMVIT253 YFLTIKSLQK263 EAADLEDNWE1008 TLNDNLKVIE 1018 KADNAAQVKD1028 ALTKMRAAAL1038 DAGDILVGQI1072 DDALKLANEG1082 KVKEAQAAAE 1092 QLKTTINAYI1102 QKYGQSISNE318 QKACKVLGIV328 FFLFVVMWCP338 FFITNIMAVI 348 CKESCNEDVI358 GALLNVFVWI368 GYLNSAVNPL378 VYTLFNKTYR388 SAFSRYIQCQ 398 YKE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91Q or .91Q2 or .91Q3 or :391Q;style chemicals stick;color identity;select .A:151 or .A:155 or .A:156 or .A:227 or .A:228 or .A:229 or .A:336 or .A:339 or .A:343 or .A:362 or .A:363 or .A:366 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Serotonin | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with serotonin | PDB:7WC4 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLLHLQEKNW
76 SALLTAVVII86 LTIAGNILVI96 MAVSLEKKLQ106 NATNYFLMSL116 AIADMLLGFL 126 VMPVSMLTIL136 YGYRWPLPSK146 LCAVWIYLDV156 LFSTAKIWHL166 CAISLDRYVA 176 IQNPIHHSRF186 NSRTKAFLKI196 IAVWTISVGI206 SMPIPVFGLQ216 DDSKVFKEGS 226 CLLADDNFVL236 IGSFVSFFIP246 LTIMVITYFL256 TIKSLQKEAA1001 DLEDNWETLN 1011 DNLKVIEKAD1021 NAAQVKDALT1031 KMRAAALDAG1041 DILVGQIDDA1075 LKLANEGKVK 1085 EAQAAAEQLK1095 TTINAYIQKY1105 GQSISNEQKA321 CKVLGIVFFL331 FVVMWCPFFI 341 TNIMAVICKE351 SCNEDVIGAL361 LNVFVWIGYL371 NSAVNPLVYT381 LFNKTYRSAF 391 SRYIQCQYKE401
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SRO or .SRO2 or .SRO3 or :3SRO;style chemicals stick;color identity;select .A:151 or .A:152 or .A:155 or .A:156 or .A:227 or .A:228 or .A:229 or .A:339 or .A:343 or .A:362 or .A:363 or .A:366 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine | Ligand Info | |||||
| Structure Description | Crystal structure of HTR2A with inverse agonist | PDB:6WH4 | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [4] |
| PDB Sequence |
LQEKNWSALL
80 TAVVIILTIA90 GNILVIMAVS100 LEKKLQNATN110 YFLMSLAIAD120 MLLGFLVMPV 130 SMLTILYGYR140 WPLPSKLCAV150 WIYLDVLFST160 ASIMHLCAIS170 LDRYVAIQNP 180 IHHSRFNSRT190 KAFLKIIAVW200 TISVGISMPI210 PVFGLSKVFK223 EGSCLLADDN 233 FVLIGSFVSF243 FIPATIMVIT253 YFLTIKSLQK263 EAADLEDNWE1008 TLNDNLKVIE 1018 KADNAAQVKD1028 ALTKMRAAAL1038 DAQKATPPKS1052 PDSPEMKDFR1062 HGFDILVGQI 1072 DDALKLAKEA1087 QAAAEQLKTT1097 RNAYIQKYLT311 MQSISNEQKA321 CKVLGIVFFL 331 FVVMWCPFFI341 TNIMAVICKE351 SCNEDVIGAL361 LNVFVWIGYA371 SSAVNPLVYT 381 LFNKTYRSAF391 SRYIQCQY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .89F or .89F2 or .89F3 or :389F;style chemicals stick;color identity;select .A:151 or .A:152 or .A:155 or .A:156 or .A:159 or .A:160 or .A:163 or .A:227 or .A:229 or .A:234 or .A:235 or .A:238 or .A:239 or .A:242 or .A:243 or .A:332 or .A:336 or .A:339 or .A:340 or .A:343 or .A:366 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP151
3.453
ILE152
4.502
ASP155
2.671
VAL156
3.536
SER159
3.196
THR160
3.512
ILE163
3.145
CYS227
4.996
LEU229
3.405
PHE234
4.942
VAL235
3.753
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| Ligand Name: Nboh-2C-CN | Ligand Info | |||||
| Structure Description | HTR2A bound to 25-CN-NBOH in complex with a mini-Galpha-q protein, beta/gamma subunits and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | PDB:6WHA | ||||
| Method | Electron microscopy | Resolution | 3.36 Å | Mutation | No | [4] |
| PDB Sequence |
VIILTIAGNI
93 LVIMAVLQNA108 TNYFLMSLAI118 ADMLLGFLVM128 PVSMLTILYG138 YRWPSKLCAV 150 WIYLDVLFST160 ASIMHLCAIS170 LDRYVAIQNP180 IHHSRFNSRT190 KAFLKIIAVW 200 TISVGISMPI210 PVFGLQDDSK220 VFKGSCLLAD231 DNFVLIGSFV241 SFFIPLTIMV 251 ITYFLTIKSL261 QISNEQKACK323 VLGIVFFLFV333 VMWCPFFITN343 IMAVNEDVIG 359 ALLNVFVWIG369 YLSSAVNPLV379 YTLFNKTYRS389 AFSR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0G or .U0G2 or .U0G3 or :3U0G;style chemicals stick;color identity;select .A:123 or .A:155 or .A:156 or .A:159 or .A:160 or .A:229 or .A:235 or .A:238 or .A:239 or .A:242 or .A:336 or .A:339 or .A:340 or .A:343 or .A:365 or .A:366 or .A:369 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene | Ligand Info | |||||
| Structure Description | Crystal structure of serotonin 2A receptor in complex with non-hallucinogenic psychedelic analog | PDB:7WC9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
LQEKNWSALL
80 TAVVIILTIA90 GNILVIMAVS100 LEKKLQNATN110 YFLMSLAIAD120 MLLGFLVMPV 130 SMLTILYGYR140 WPLPSKLCAV150 WIYLDVLFST160 AKIWHLCAIS170 LDRYVAIQNP 180 SRTKAFLKII197 AVWTISVGIS207 MPIPVFGLQD217 DSKVFKEGSC227 LLADDNFVLI 237 GSFVSFFIPL247 TIMVITYFLT257 IKSLQKEAAD1002 LEDNWETLND1012 NLKVIEKADN 1022 AAQVKDALTK1032 MRAAALDADI1067 LVGQIDDALK1077 LANEGKVKEA1087 QAAAEQLKTT 1097 INAYIQKYGQ313 SISNEQKACK323 VLGIVFFLFV333 VMWCPFFITN343 IMAVICKESC 353 NEDVIGALLN363 VFVWIGYLNS373 AVNPLVYTLF383 NKTYRSAFSR393 YIQCQYKE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93F or .93F2 or .93F3 or :393F;style chemicals stick;color identity;select .A:151 or .A:152 or .A:155 or .A:156 or .A:159 or .A:227 or .A:228 or .A:229 or .A:235 or .A:239 or .A:243 or .A:332 or .A:336 or .A:339 or .A:340 or .A:343 or .A:359 or .A:362 or .A:363 or .A:366 or .A:370; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP151
4.260
ILE152
4.916
ASP155
2.584
VAL156
4.797
SER159
3.743
CYS227
4.834
LEU228
3.827
LEU229
3.525
VAL235
4.484
SER239
4.254
PHE243
3.415
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| Ligand Name: (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium | Ligand Info | |||||
| Structure Description | 5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | PDB:7RAN | ||||
| Method | Electron microscopy | Resolution | 3.45 Å | Mutation | No | [5] |
| PDB Sequence |
LLTAVVIILT
88 IAGNILVIMA98 VSLEKKLQNA108 TNYFLMSLAI118 ADMLLGFLVM128 PVSMLTILYG 138 YRWPLPSKLC148 AVWIYLDVLF158 STASIMHLCA168 ISLDRYVAIQ178 NPIHHSRFNS 188 RTKAFLKIIA198 VWTISVGISM208 PIPVFGLQDD218 SKVFKEGSCL228 LADDNFVLIG 238 SFVSFFIPLT248 IMVITYFLTI258 KSLQKEATQS314 ISNEQKACKV324 LGIVFFLFVV 334 MWCPFFITNI344 MAVICNEDVI358 GALLNVFVWI368 GYLSSAVNPL378 VYTLFNKTYR 388 SAFSRYIQC
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3IQ or .3IQ2 or .3IQ3 or :33IQ;style chemicals stick;color identity;select .A:155 or .A:156 or .A:159 or .A:160 or .A:235 or .A:238 or .A:239 or .A:242 or .A:336 or .A:339 or .A:340 or .A:343 or .A:366 or .A:370; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based discovery of nonhallucinogenic psychedelic analogs. Science. 2022 Jan 28;375(6579):403-411. | ||||
| REF 2 | Structure-based design of a novel third-generation antipsychotic drug lead with potential antidepressant properties. Nat Neurosci. 2022 Jan;25(1):39-49. | ||||
| REF 3 | Structures of the 5-HT(2A) receptor in complex with the antipsychotics risperidone and zotepine. Nat Struct Mol Biol. 2019 Feb;26(2):121-128. | ||||
| REF 4 | Structure of a Hallucinogen-Activated Gq-Coupled 5-HT 2A Serotonin Receptor. doi:10.1016/j.cell.2020.08.024. | ||||
| REF 5 | Bespoke library docking for 5-HT(2A) receptor agonists with antidepressant activity. Nature. 2022 Oct;610(7932):582-591. | ||||
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